7-Ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-3,4,11,12-tetrol
| Internal ID | 76863809-88e5-4020-a38b-5b7e7d526e66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Danudatine-type diterpenoid alkaloids |
| IUPAC Name | 7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-3,4,11,12-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO5/c1-3-23-9-19(2)14-7-12-16(23)21(14,8-13(25)17(19)26)15-6-11-4-5-20(12,15)18(27)22(11,28)10-24/h11-18,24-28H,3-10H2,1-2H3 |
| InChI Key | WCSCSDALNSVOAH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H35NO5 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-3,4,11,12-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/3a5b89c0-85a8-11ee-af02-f1f5085db6c4.jpg "2D Structure of 7-Ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-3,4,11,12-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7226 | 72.26% |
| Caco-2 | - | 0.6699 | 66.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7761 | 77.61% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7351 | 73.51% |
| BSEP inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein inhibitior | - | 0.8832 | 88.32% |
| P-glycoprotein substrate | - | 0.5184 | 51.84% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.8175 | 81.75% |
| CYP2D6 substrate | + | 0.3877 | 38.77% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | - | 0.8896 | 88.96% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.9135 | 91.35% |
| CYP2C8 inhibition | - | 0.6908 | 69.08% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6225 | 62.25% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4169 | 41.69% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5528 | 55.28% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.7386 | 73.86% |
| Glucocorticoid receptor binding | + | 0.7055 | 70.55% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.5524 | 55.24% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5332 | 53.32% |
| Fish aquatic toxicity | - | 0.5823 | 58.23% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.12% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.51% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.78% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.43% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.18% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.45% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.88% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.53% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.13% | 95.27% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.34% | 92.32% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.12% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.75% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.59% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.08% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.39% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.72% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.50% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.20% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14239972 |
| LOTUS | LTS0217069 |
| wikiData | Q105302056 |